Navigation

HEAS Data Platform · Materials Science Database

SiSeBr

Alexandria ALEX

Alex-ID: agm005648542 · Space group: P-1 (#2)

Basic Information

Formula
SiSeBr
Alex-ID
agm005648542
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.53
ų
Cell a
3.5831
Å
Cell b
8.1832
Å
Cell c
7.5638
Å
α angle
76.75
°
β angle
86.84
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSeBr
Si
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.5310
eV/atom
Corrected total energy
-24.3593
eV
Raw total energy
-24.3593
eV

Electronic Structure

Indirect band gap
2.3797
eV
Direct band gap
2.3868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1739_spg10

Decomposition

SiSe2 Si SiBr3

Computed at

2023-06-18 11:32:33.399616

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648542).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005648542
data_agm005648542
_cell_length_a     3.58312
_cell_length_b     8.18321
_cell_length_c     7.56376
_cell_angle_alpha  76.74634
_cell_angle_beta   86.83500
_cell_angle_gamma  89.88968
_cell_volume       215.53032
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Si1 Si 0.32453 0.55533 0.72985 1.00000
  Si2 Si 0.32628 0.84784 0.70338 1.00000
  Se1 Se 0.84586 0.97567 0.53039 1.00000
  Se2 Se 0.80494 0.42748 0.90284 1.00000
  Br1 Br 0.35776 0.51124 0.44956 1.00000
  Br2 Br 0.29309 0.89187 0.98368 1.00000
Get direct link